MolNFT v1 · #21693 · protein
Crystal structure of the aldehyde dehydrogenase (A.K.A. aor or mop) of desulfovibrio gigas covalently bound to [ASO3]-
1SIJ · Aldehyde oxidoreductase: “Crystal structure of the aldehyde dehydrogenase (A.K.A. aor or mop) of desulfovibrio gigas covalently bound…”. X-ray diffraction, 5 ligands (FES, PCD, AST), 7 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 1SIJ
- Type
- protein
- Length
- 907 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde oxidoreductase
- EC
- 1.2.3.1
- UniProt
- Q46509
- Ligands
- FES, PCD, AST, MG, CL
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde oxidoreductase (EC 1.2.3.1) | protein | 907 | 33% helix, 23% strand | Q46509 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A
- PCD · (molybdopterin-cytosine dinucleotide-S,S)-dioxo-aqua-molybdenum(v) · ligand · chains A
- AST · Arsenite · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 445 | 0.80 | 0.87 | 76 | PCD, AST |
| 2 | 140 | 0.53 | 0.81 | 22 | empty |
| 3 | 87 | 0.46 | 0.81 | 24 | empty |
| 4 | 91 | 0.37 | 0.75 | 14 | empty |
| 5 | 85 | 0.36 | 0.75 | 18 | empty |
Compared structures
- 1SIJ · Crystal structure of the Aldehyde Dehydrogenase (a.k.a. AOR or MOP) of Desulfovibrio… · the same entry in another collection · chain A against A, TM-score 1.00
- Q46509 · AlphaFold monomer V2.0 prediction for aldehyde oxidoreductase (Q46509) · a predicted model of the same protein · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q46509
- Elsewhere: RCSB PDB 1SIJ · PDBe 1SIJ · UniProt Q46509
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